Simulated Quantum Computation of Global Minima

Abstract

Finding the optimal solution to a complex optimization problem is of great importance in practically all fields of science, technology, technical design and econometrics. We demonstrate that a modified Grover's quantum algorithm can be applied to real problems of finding a global minimum using modest numbers of quantum bits. Calculations of the global minimum of simple test functions and Lennard-Jones clusters have been carried out on a quantum computer simulator using a modified Grover's algorithm. The number of function evaluations $N$ reduced from O(N) in classical simulation to $O(\sqrt{N})$ in quantum simulation. We also show how the Grover's quantum algorithm can be combined with the classical Pivot method for global optimization to treat larger systems.